Dasolampanel (C17H20ClN5O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1OC3=C(C(=CC=C3)Cl)C4=NNN=N4)C(=O)O

InChI

InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1

InChIKey

LAKQPSQCICNZII-NOHGZBONSA-N

Compound name

(3S,4aS,6S,8aR)-6-[3-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	378.132736	186.7
[M+Na]+	400.114678	191.8
[M-H]-	376.118184	185.9
[M+NH4]+	395.159283	192.4
[M+K]+	416.088618	184.3
[M+H-H2O]+	360.122720	175.5
[M+HCOO]-	422.123661	188.4
[M+CH3COO]-	436.139311	192.2
[M+Na-2H]-	398.100126	184.9
[M]+	377.12491142	180.4
[M]-	377.12600858	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.132736

186.7

[M+Na]+

400.114678

191.8

[M-H]-

376.118184

185.9

[M+NH4]+

395.159283

192.4

[M+K]+

416.088618

184.3

[M+H-H2O]+

360.122720

175.5

[M+HCOO]-

422.123661

188.4

[M+CH3COO]-

436.139311

192.2

[M+Na-2H]-

398.100126

184.9

[M]+

377.12491142

180.4

[M]-

377.12600858

180.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dasolampanel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe